#------------------------------------------------------------------------------
#$Date: 2024-04-25 16:59:02 +0200 (jue 25 de abr de 2024) $
#$Revision: 291351 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/49/9004953.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9004953
loop_
_publ_author_name
'Tribaudino, M.'
'Nestola, F.'
'Meneghini, C.'
_publ_section_title
;
 Rietveld refinement of clinopyroxenes with intermediate
 Ca-content along the join diopside-enstatite
 Sample: Di80En20
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1411
_journal_page_last               1421
_journal_paper_doi               10.2113/gscanmin.43.4.1411
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca0.8 Mg1.2 O6 Si2'
_chemical_name_mineral           Diopside
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.357
_cell_angle_gamma                90
_cell_length_a                   9.7323
_cell_length_b                   8.9152
_cell_length_c                   5.2464
_cell_formula_units_Z            4
_cell_volume                     436.782
_database_code_amcsd             0006051
_exptl_crystal_density_diffrn    3.245
_cod_original_formula_sum        'Ca.8 Mg1.2 Si2 O6'
_cod_database_code               9004953
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca2 0.00000 0.29449 0.25000 0.80000 0.00659
Mg2 0.00000 0.29449 0.25000 0.20000 0.00659
Mg1 0.00000 0.90659 0.25000 1.00000 0.00595
Si 0.28784 0.09317 0.23405 1.00000 0.00494
O1 0.11572 0.08818 0.14420 1.00000 0.00646
O2 0.36344 0.24968 0.32690 1.00000 0.00519
O3 0.34865 0.01881 -0.00210 1.00000 0.00823
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006051
